3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid

C17H13NO6S — CID 15450962

IUPAC3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C17H13NO6S/c19-16-9-14(25(22,23)24)8-11-7-13(4-5-15(11)16)18-12-3-1-2-10(6-12)17(20)21/h1-9,18-19H,(H,20,21)(H,22,23,24)
InChIKeyXZZXSKLLOHOYFK-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.23
Rot. Bonds4

About 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid

3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid (PubChem CID 15450962) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
PubChem CID15450962
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C17H13NO6S/c19-16-9-14(25(22,23)24)8-11-7-13(4-5-15(11)16)18-12-3-1-2-10(6-12)17(20)21/h1-9,18-19H,(H,20,21)(H,22,23,24)
InChIKeyXZZXSKLLOHOYFK-UHFFFAOYSA-N
XLogP3.23
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
CID 87126465
CID 87126465
7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 175367614
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
CID 87378552
CID 87378552
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 11719055
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
potassium;hydride;3-sulfobenzoic acid
CID 172995739
sodium;hydride;3-sulfobenzoic acid
CID 172995778

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid (CID 15450962) is 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1.
What is the InChIKey of 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid?
The InChIKey is XZZXSKLLOHOYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c19-16-9-14(25(22,23)24)8-11-7-13(4-5-15(11)16)18-12-3-1-2-10(6-12)17(20)21/h1-9,18-19H,(H,20,21)(H,22,23,24).
What are the key properties of 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid?
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid has a molecular weight of 359.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 15450962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).